The MDAnalysis Toolkits Registry
☆19Mar 15, 2026Updated this week
Alternatives and similar repositories for MDAKits
Users that are interested in MDAKits are comparing it to the libraries listed below
Sorting:
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆28May 2, 2020Updated 5 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆16Jan 27, 2026Updated last month
- SIMD instructions for faster distance calculations.☆25Oct 13, 2025Updated 5 months ago
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- A Python toolkit for the analyis of lipid membrane simulations☆34Oct 24, 2025Updated 4 months ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆24Jan 16, 2026Updated 2 months ago
- CHAP is a tool for the functional annotation of ion channel structures:☆21Jan 17, 2024Updated 2 years ago
- A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.☆32Nov 5, 2025Updated 4 months ago
- A Python package to compute and analyze transport properties.☆16Jul 27, 2025Updated 7 months ago
- Lab policies, training, style guides, etc.☆35Dec 9, 2025Updated 3 months ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆47Aug 19, 2024Updated last year
- Weighted Ensemble simulation framework in Python☆60Mar 10, 2026Updated last week
- Calculation of water/solvent partition coefficients with Gromacs.☆29Oct 14, 2024Updated last year
- ☆25Jan 16, 2024Updated 2 years ago
- A python toolkit for analysing membrane protein-lipid interactions.☆70Oct 22, 2025Updated 4 months ago
- core data models of the Open Free Energy ecosystem☆40Updated this week
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆22Mar 5, 2026Updated 2 weeks ago
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated last year
- TS2CG: Conversion of triangulated surfaces to (coarse grain) membrane models for molecular simulation☆32Apr 17, 2025Updated 11 months ago
- Infrastructure to implement and train NNPs☆24Updated this week
- MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store☆31Dec 16, 2023Updated 2 years ago
- A fully GPU-accelerated molecular dynamics program for the Martini force field☆35Sep 13, 2023Updated 2 years ago
- Code and results for Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables☆15Sep 29, 2022Updated 3 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 11 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆141Nov 10, 2025Updated 4 months ago
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Jan 12, 2026Updated 2 months ago
- Martini 3 small molecule database☆71Oct 3, 2025Updated 5 months ago
- 📐 Symmetry-corrected RMSD in Python☆112Dec 22, 2025Updated 2 months ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Nov 11, 2021Updated 4 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆64Mar 9, 2026Updated last week
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 7 years ago
- pyMBE provides tools to facilitate building up molecules with complex architectures in the Molecular Dynamics software ESPResSo. For an…☆13Nov 10, 2025Updated 4 months ago
- OpenMM testbed for constant-pH methodologies.☆24Sep 20, 2021Updated 4 years ago
- A fast sampling and analysis tool for biomolecules☆16Jan 20, 2025Updated last year
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆43Nov 25, 2025Updated 3 months ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆22Oct 31, 2024Updated last year
- This package contains tools for setting up hybrid-topology FE calculations☆38Mar 10, 2026Updated last week
- Metal and Water prediction☆13Feb 5, 2025Updated last year
- A simple implementation of replica exchange MD simulations for OpenMM.☆25Jul 19, 2021Updated 4 years ago